2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 30381
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1(nc(nn1)c1ccc(N)cc1)CC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cn1nnc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C16H15N5O/c1-11-2-4-12(5-3-11)15(22)10-21-19-16(18-20-21)13-6-8-14(17)9-7-13/h2-9H,10,17H2,1H3
• InChIKey: FSMHZJRBZOYZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-1-(4-methylphenyl)ethanone
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-1-p-tolyl-ethanone

Database IDs

• MDL Number: MFCD04035213
• PubChem SID: 160993688
• PubChem CID: 1463683

CALCULATED PROPERTIES

• Acid pKa: 14.332463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0624886
• LogD (pH = 7.4): 3.0629268
• Log P: 3.0629325
• Molar Refractivity: 108.2795 cm^3
• Polarizability: 31.884987 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false